ID: ALA3955338
Chembl Id: CHEMBL3955338
PubChem CID: 117892680
Max Phase: Preclinical
Molecular Formula: C29H25ClF2N6O4
Molecular Weight: 595.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5nccc(CO)n5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)CO)C[C@@H]1F
Standard InChI: InChI=1S/C29H25ClF2N6O4/c1-15-35-25-11-34-24-10-22(31)19(18-3-2-17(8-21(18)30)42-29-33-6-4-16(13-39)36-29)9-20(24)28(25)38(15)26-5-7-37(12-23(26)32)27(41)14-40/h2-4,6,8-11,23,26,39-40H,5,7,12-14H2,1H3/t23-,26-/m0/s1
Standard InChI Key: MMDRIRJGXNRLBH-OZXSUGGESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 595.01 | Molecular Weight (Monoisotopic): 594.1594 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.49 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 3.48 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: -1.04 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
